2QHX

Structure of Pteridine Reductase from Leishmania major complexed with a ligand


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
15.511-14% PEG 5000, 0.1M SODIUM ACETATE, 0.04-0.14M CALCIUM ACETATE, VAPOR DIFFUSION, HANGING DROP, TEMPERATURE 293K, pH 5.50
Crystal Properties
Matthews coefficientSolvent content
2.4549.75

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 95.499α = 90
b = 104.231β = 90
c = 136.865γ = 90
Symmetry
Space GroupP 21 21 21

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100IMAGE PLATERIGAKU RAXIS IVMSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1ROTATING ANODERIGAKU MICROMAX-007 HF

Data Collection

Overall
ID #Resolution (High)Resolution (Low)Percent Possible (Observed)Net I Over Average Sigma (I)RedundancyNumber Reflections (All)Number Reflections (Observed)Observed Criterion Sigma (F)Observed Criterion Sigma (I)B (Isotropic) From Wilson Plot
12.6128.640483
Highest Resolution Shell
ID #Resolution (High)Resolution (Low)Percent Possible (All)Percent Possible (Observed)Mean I Over Sigma (Observed)RedundancyNumber Unique Reflections (All)
2.612.67

Refinement

Statistics
Diffraction IDStructure Solution MethodCross Validation methodResolution (High)Resolution (Low)Number Reflections (Observed)Number Reflections (R-Free)Percent Reflections (Observed)R-WorkR-FreeR-Free Selection DetailsMean Isotropic B
X-RAY DIFFRACTIONMOLECULAR REPLACEMENTTHROUGHOUT2.6128.640435203095.30.1830.228RANDOM20.29
Temperature Factor Modeling
Anisotropic B[1][1]Anisotropic B[1][2]Anisotropic B[1][3]Anisotropic B[2][2]Anisotropic B[2][3]Anisotropic B[3][3]
-0.310.96-0.65
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg34.112
r_dihedral_angle_4_deg14.57
r_dihedral_angle_3_deg13.194
r_dihedral_angle_1_deg8.275
r_scangle_it2.921
r_scbond_it2.052
r_mcangle_it1.422
r_angle_refined_deg1.129
r_mcbond_it0.776
r_nbtor_refined0.305
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg34.112
r_dihedral_angle_4_deg14.57
r_dihedral_angle_3_deg13.194
r_dihedral_angle_1_deg8.275
r_scangle_it2.921
r_scbond_it2.052
r_mcangle_it1.422
r_angle_refined_deg1.129
r_mcbond_it0.776
r_nbtor_refined0.305
r_symmetry_vdw_refined0.207
r_nbd_refined0.191
r_xyhbond_nbd_refined0.129
r_symmetry_hbond_refined0.112
r_chiral_restr0.079
r_bond_refined_d0.007
r_gen_planes_refined0.003
r_bond_other_d
r_angle_other_deg
r_gen_planes_other
r_nbd_other
r_nbtor_other
r_xyhbond_nbd_other
r_metal_ion_refined
r_metal_ion_other
r_symmetry_vdw_other
r_symmetry_hbond_other
r_symmetry_metal_ion_refined
r_symmetry_metal_ion_other
r_mcbond_other
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms7789
Nucleic Acid Atoms
Solvent Atoms806
Heterogen Atoms390

Software

Software
Software NamePurpose
MOLREPphasing
REFMACrefinement
CrystalCleardata reduction
SCALEPACKdata scaling